REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3d5a_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.011 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.008 19.000 0.014 0.000 0.831 3 R N 2.612 123.120 120.500 0.013 0.000 2.853 3 R HA 0.165 4.505 4.340 -0.000 0.000 0.238 3 R C 0.798 177.115 176.300 0.028 0.000 1.538 3 R CA -0.369 55.742 56.100 0.018 0.000 1.166 3 R CB -0.434 29.875 30.300 0.015 0.000 1.201 3 R HN 0.626 nan 8.270 nan 0.000 0.606 4 I N 1.885 122.476 120.570 0.035 0.000 2.104 4 I HA -0.160 4.010 4.170 -0.000 0.000 0.218 4 I C 1.448 177.597 176.117 0.054 0.000 1.048 4 I CA 0.936 62.265 61.300 0.049 0.000 1.344 4 I CB -1.223 36.814 38.000 0.062 0.000 1.116 4 I HN 0.402 nan 8.210 nan 0.000 0.392 5 A N 0.709 123.569 122.820 0.066 0.000 3.030 5 A HA 0.440 4.760 4.320 -0.000 0.000 0.273 5 A C 1.429 179.046 177.584 0.055 0.000 1.841 5 A CA 0.650 52.730 52.037 0.071 0.000 1.479 5 A CB -1.332 17.724 19.000 0.093 0.000 1.048 5 A HN 0.891 nan 8.150 nan 0.000 0.612 6 G N 0.167 108.993 108.800 0.043 0.000 5.206 6 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.328 6 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.328 6 G C 1.146 176.061 174.900 0.026 0.000 1.382 6 G CA 0.859 45.977 45.100 0.031 0.000 0.994 6 G HN 1.103 nan 8.290 nan 0.000 0.800 7 V N 1.857 121.786 119.914 0.026 0.000 3.212 7 V HA 0.260 4.380 4.120 -0.000 0.000 0.244 7 V C 1.114 177.222 176.094 0.023 0.000 1.151 7 V CA 1.254 63.565 62.300 0.019 0.000 1.119 7 V CB 0.226 32.056 31.823 0.012 0.000 0.838 7 V HN 0.566 nan 8.190 nan 0.000 0.470 8 E N 1.088 121.309 120.200 0.035 0.000 2.417 8 E HA 0.213 4.563 4.350 -0.000 0.000 0.261 8 E C -0.644 175.972 176.600 0.027 0.000 1.000 8 E CA 0.341 56.766 56.400 0.041 0.000 0.919 8 E CB 0.534 30.277 29.700 0.071 0.000 0.955 8 E HN 0.420 nan 8.360 nan 0.000 0.455 9 I N 5.291 125.865 120.570 0.006 0.000 2.782 9 I HA 0.168 4.338 4.170 -0.000 0.000 0.279 9 I C -2.080 174.009 176.117 -0.046 0.000 1.247 9 I CA -1.749 59.544 61.300 -0.010 0.000 1.062 9 I CB 0.937 38.930 38.000 -0.011 0.000 1.421 9 I HN 0.256 nan 8.210 nan 0.000 0.558 10 P HA 0.194 nan 4.420 nan 0.000 0.241 10 P C -0.073 177.162 177.300 -0.108 0.000 1.760 10 P CA 0.008 63.022 63.100 -0.143 0.000 1.081 10 P CB 0.002 31.639 31.700 -0.106 0.000 1.975 11 R N 1.721 122.164 120.500 -0.095 0.000 2.577 11 R HA 0.207 4.547 4.340 -0.000 0.000 0.269 11 R C 0.666 176.925 176.300 -0.068 0.000 1.084 11 R CA -0.702 55.361 56.100 -0.061 0.000 1.163 11 R CB 0.234 30.508 30.300 -0.043 0.000 1.100 11 R HN 0.243 nan 8.270 nan 0.000 0.547 12 N N 1.448 120.123 118.700 -0.041 0.000 2.688 12 N HA -0.218 4.522 4.740 -0.000 0.000 0.258 12 N C -0.806 174.682 175.510 -0.036 0.000 1.016 12 N CA 1.275 54.306 53.050 -0.032 0.000 0.747 12 N CB -0.678 37.791 38.487 -0.030 0.000 0.895 12 N HN 0.573 nan 8.380 nan 0.000 0.543 13 K N -0.745 119.637 120.400 -0.029 0.000 2.735 13 K HA 0.215 4.535 4.320 -0.000 0.000 0.295 13 K C -0.868 175.735 176.600 0.006 0.000 1.052 13 K CA -0.834 55.443 56.287 -0.016 0.000 0.853 13 K CB 1.091 33.567 32.500 -0.041 0.000 1.535 13 K HN -0.042 nan 8.250 nan 0.000 0.383 14 R N 1.540 122.057 120.500 0.027 0.000 2.481 14 R HA -0.054 4.286 4.340 -0.000 0.000 0.291 14 R C 1.408 177.737 176.300 0.048 0.000 0.934 14 R CA 0.719 56.843 56.100 0.041 0.000 1.116 14 R CB -0.278 30.055 30.300 0.055 0.000 0.895 14 R HN 0.576 nan 8.270 nan 0.000 0.410 15 V N 0.980 120.921 119.914 0.044 0.000 2.287 15 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 15 V C 1.935 178.072 176.094 0.073 0.000 1.053 15 V CA 2.096 64.427 62.300 0.052 0.000 1.027 15 V CB -0.584 31.267 31.823 0.046 0.000 0.646 15 V HN 0.702 nan 8.190 nan 0.000 0.447 16 D N 1.599 122.042 120.400 0.071 0.000 2.077 16 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 16 D C 2.070 178.427 176.300 0.095 0.000 0.989 16 D CA 2.120 56.167 54.000 0.079 0.000 0.831 16 D CB -1.225 39.612 40.800 0.063 0.000 0.979 16 D HN 0.396 nan 8.370 nan 0.000 0.449 17 V N 1.332 121.307 119.914 0.101 0.000 2.594 17 V HA -0.164 3.956 4.120 -0.000 0.000 0.253 17 V C 2.812 179.066 176.094 0.266 0.000 1.069 17 V CA 1.551 63.936 62.300 0.141 0.000 1.082 17 V CB -1.106 30.803 31.823 0.144 0.000 0.680 17 V HN 0.413 nan 8.190 nan 0.000 0.469 18 A N -0.013 122.932 122.820 0.209 0.000 1.940 18 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 18 A C 2.117 179.854 177.584 0.255 0.000 1.176 18 A CA 1.491 53.646 52.037 0.197 0.000 0.631 18 A CB -0.414 18.621 19.000 0.058 0.000 0.814 18 A HN 0.412 nan 8.150 nan 0.000 0.446 19 L N -0.116 121.214 121.223 0.178 0.000 2.291 19 L HA -0.087 4.253 4.340 -0.000 0.000 0.214 19 L C 2.459 179.401 176.870 0.120 0.000 1.120 19 L CA 1.985 56.912 54.840 0.146 0.000 0.799 19 L CB -1.901 40.234 42.059 0.128 0.000 0.925 19 L HN 0.371 nan 8.230 nan 0.000 0.446 20 T N -0.977 113.641 114.554 0.107 0.000 2.788 20 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 20 T C 1.760 176.427 174.700 -0.055 0.000 1.044 20 T CA 1.277 63.363 62.100 -0.025 0.000 1.139 20 T CB -0.300 68.503 68.868 -0.108 0.000 0.867 20 T HN 0.227 nan 8.240 nan 0.000 0.454 21 Y N 1.081 121.388 120.300 0.011 0.000 2.274 21 Y HA 0.042 4.592 4.550 -0.000 0.000 0.290 21 Y C 1.175 177.101 175.900 0.044 0.000 1.145 21 Y CA -0.227 57.889 58.100 0.026 0.000 1.203 21 Y CB -0.448 38.030 38.460 0.030 0.000 0.984 21 Y HN 0.144 nan 8.280 nan 0.000 0.533 22 I N 1.198 121.881 120.570 0.190 0.000 2.742 22 I HA -0.237 3.933 4.170 -0.000 0.000 0.287 22 I C 0.232 176.407 176.117 0.097 0.000 1.186 22 I CA -0.373 61.011 61.300 0.140 0.000 1.417 22 I CB -1.141 36.927 38.000 0.113 0.000 1.377 22 I HN 0.159 nan 8.210 nan 0.000 0.556 23 Y N 5.727 126.038 120.300 0.018 0.000 2.632 23 Y HA 0.300 4.850 4.550 -0.000 0.000 0.329 23 Y C 1.400 177.276 175.900 -0.041 0.000 1.174 23 Y CA 1.433 59.525 58.100 -0.013 0.000 1.469 23 Y CB 0.511 38.969 38.460 -0.002 0.000 1.242 23 Y HN 0.879 nan 8.280 nan 0.000 0.540 24 G N 5.059 113.522 108.800 -0.562 0.000 2.175 24 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 24 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 24 G C -0.496 174.170 174.900 -0.390 0.000 0.982 24 G CA 0.050 44.889 45.100 -0.434 0.000 0.641 24 G HN 0.518 nan 8.290 nan 0.000 0.527 25 I N 0.838 121.237 120.570 -0.284 0.000 2.498 25 I HA 0.738 4.908 4.170 -0.000 0.000 0.290 25 I C 0.780 176.785 176.117 -0.187 0.000 1.032 25 I CA -0.188 60.961 61.300 -0.251 0.000 1.073 25 I CB 1.020 38.966 38.000 -0.090 0.000 1.251 25 I HN 0.240 nan 8.210 nan 0.000 0.426 26 G N 3.899 112.584 108.800 -0.191 0.000 3.243 26 G HA2 0.379 4.339 3.960 -0.000 0.000 0.248 26 G HA3 0.379 4.339 3.960 -0.000 0.000 0.248 26 G C 0.456 175.304 174.900 -0.087 0.000 1.267 26 G CA -0.218 44.797 45.100 -0.141 0.000 0.906 26 G HN 0.469 nan 8.290 nan 0.000 0.592 27 K N -0.441 119.915 120.400 -0.075 0.000 2.044 27 K HA -0.034 4.286 4.320 -0.000 0.000 0.210 27 K C 2.557 179.144 176.600 -0.021 0.000 1.049 27 K CA 2.556 58.820 56.287 -0.038 0.000 0.927 27 K CB -0.669 31.807 32.500 -0.039 0.000 0.713 27 K HN 0.439 nan 8.250 nan 0.000 0.443 28 A N 0.719 123.512 122.820 -0.045 0.000 1.841 28 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 28 A C 2.037 179.625 177.584 0.007 0.000 1.195 28 A CA 1.619 53.642 52.037 -0.023 0.000 0.611 28 A CB -0.511 18.459 19.000 -0.049 0.000 0.835 28 A HN 0.343 nan 8.150 nan 0.000 0.443 29 R N -0.310 120.146 120.500 -0.074 0.000 2.357 29 R HA 0.045 4.385 4.340 -0.000 0.000 0.202 29 R C 1.988 178.381 176.300 0.155 0.000 1.047 29 R CA 0.612 56.694 56.100 -0.031 0.000 1.034 29 R CB -0.290 29.685 30.300 -0.541 0.000 0.875 29 R HN 0.550 nan 8.270 nan 0.000 0.473 30 A N 1.349 124.221 122.820 0.087 0.000 1.911 30 A HA -0.081 4.239 4.320 -0.000 0.000 0.212 30 A C 1.770 179.430 177.584 0.128 0.000 1.189 30 A CA 0.737 52.843 52.037 0.115 0.000 0.639 30 A CB 0.046 19.087 19.000 0.069 0.000 0.839 30 A HN 0.139 nan 8.150 nan 0.000 0.449 31 K N -0.034 120.426 120.400 0.100 0.000 2.097 31 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 31 K C 2.024 178.697 176.600 0.122 0.000 1.050 31 K CA 1.181 57.523 56.287 0.091 0.000 0.938 31 K CB -0.104 32.435 32.500 0.064 0.000 0.718 31 K HN 0.441 nan 8.250 nan 0.000 0.442 32 E N 1.453 121.759 120.200 0.176 0.000 2.085 32 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 32 E C 1.940 178.685 176.600 0.242 0.000 0.994 32 E CA 1.423 57.958 56.400 0.225 0.000 0.801 32 E CB -0.030 29.885 29.700 0.359 0.000 0.743 32 E HN 0.287 nan 8.360 nan 0.000 0.453 33 A N 1.163 124.171 122.820 0.314 0.000 1.902 33 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 33 A C 2.433 180.103 177.584 0.144 0.000 1.181 33 A CA 1.260 53.508 52.037 0.351 0.000 0.623 33 A CB -0.623 18.604 19.000 0.377 0.000 0.818 33 A HN 0.299 nan 8.150 nan 0.000 0.443 34 L N -0.824 120.466 121.223 0.112 0.000 2.156 34 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 34 L C 1.859 178.739 176.870 0.016 0.000 1.095 34 L CA 1.133 56.004 54.840 0.052 0.000 0.770 34 L CB -0.601 41.492 42.059 0.056 0.000 0.914 34 L HN 0.427 nan 8.230 nan 0.000 0.439 35 E N 0.110 120.329 120.200 0.031 0.000 2.463 35 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 35 E C 0.934 177.517 176.600 -0.028 0.000 1.083 35 E CA 0.083 56.489 56.400 0.010 0.000 0.872 35 E CB 0.324 30.044 29.700 0.033 0.000 0.966 35 E HN 0.252 nan 8.360 nan 0.000 0.491 36 K N -0.277 120.075 120.400 -0.081 0.000 2.477 36 K HA 0.072 4.392 4.320 -0.000 0.000 0.208 36 K C 0.989 177.399 176.600 -0.316 0.000 1.117 36 K CA 0.537 56.702 56.287 -0.203 0.000 1.039 36 K CB 1.459 33.799 32.500 -0.267 0.000 0.937 36 K HN 0.096 nan 8.250 nan 0.000 0.570 37 T N -3.316 111.110 114.554 -0.214 0.000 3.262 37 T HA 0.207 4.557 4.350 -0.000 0.000 0.300 37 T C 0.873 175.519 174.700 -0.091 0.000 0.959 37 T CA 0.222 62.212 62.100 -0.184 0.000 0.936 37 T CB 0.547 69.307 68.868 -0.180 0.000 1.169 37 T HN 0.168 nan 8.240 nan 0.000 0.532 38 G N 2.463 111.223 108.800 -0.068 0.000 2.371 38 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.299 38 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.299 38 G C -0.179 174.709 174.900 -0.021 0.000 1.014 38 G CA -0.001 45.076 45.100 -0.038 0.000 1.097 38 G HN 0.595 nan 8.290 nan 0.000 0.512 39 I N -0.044 120.520 120.570 -0.010 0.000 2.441 39 I HA 0.316 4.486 4.170 -0.000 0.000 0.295 39 I C 0.226 176.351 176.117 0.013 0.000 0.994 39 I CA -1.751 59.552 61.300 0.005 0.000 1.144 39 I CB 1.711 39.720 38.000 0.016 0.000 1.314 39 I HN 0.193 nan 8.210 nan 0.000 0.445 40 N N 7.671 126.379 118.700 0.013 0.000 2.444 40 N HA 0.314 5.054 4.740 -0.000 0.000 0.271 40 N C -1.864 173.659 175.510 0.022 0.000 1.069 40 N CA -1.632 51.427 53.050 0.016 0.000 0.965 40 N CB 1.524 40.018 38.487 0.011 0.000 1.092 40 N HN 0.222 nan 8.380 nan 0.000 0.476 41 P HA -0.145 nan 4.420 nan 0.000 0.217 41 P C 0.549 177.867 177.300 0.029 0.000 1.148 41 P CA 1.213 64.332 63.100 0.032 0.000 0.828 41 P CB 0.186 31.905 31.700 0.031 0.000 0.783 42 A N -0.291 122.542 122.820 0.022 0.000 1.835 42 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 42 A C 1.193 178.788 177.584 0.018 0.000 1.199 42 A CA 1.996 54.044 52.037 0.019 0.000 0.615 42 A CB -2.129 16.880 19.000 0.015 0.000 0.838 42 A HN 0.335 nan 8.150 nan 0.000 0.444 43 T N 0.390 114.954 114.554 0.016 0.000 2.923 43 T HA 0.245 4.595 4.350 -0.000 0.000 0.304 43 T C 0.338 175.047 174.700 0.016 0.000 1.044 43 T CA -0.329 61.779 62.100 0.014 0.000 1.141 43 T CB 0.170 69.045 68.868 0.012 0.000 1.023 43 T HN 0.384 nan 8.240 nan 0.000 0.533 44 R N 2.493 123.001 120.500 0.012 0.000 2.531 44 R HA 0.365 4.705 4.340 -0.000 0.000 0.260 44 R C 1.564 177.870 176.300 0.009 0.000 1.144 44 R CA -0.862 55.244 56.100 0.010 0.000 1.171 44 R CB -0.002 30.301 30.300 0.005 0.000 1.199 44 R HN 0.551 nan 8.270 nan 0.000 0.594 45 V N 1.193 121.110 119.914 0.005 0.000 3.129 45 V HA -0.117 4.003 4.120 -0.000 0.000 0.259 45 V C 1.911 178.005 176.094 0.000 0.000 1.116 45 V CA 1.338 63.641 62.300 0.005 0.000 1.127 45 V CB -0.733 31.090 31.823 0.000 0.000 0.742 45 V HN 0.706 nan 8.190 nan 0.000 0.474 46 K N 1.944 122.343 120.400 -0.003 0.000 2.589 46 K HA -0.053 4.267 4.320 -0.000 0.000 0.192 46 K C -0.513 176.087 176.600 -0.000 0.000 1.029 46 K CA 1.042 57.327 56.287 -0.003 0.000 1.031 46 K CB -0.247 32.250 32.500 -0.005 0.000 0.821 46 K HN 0.635 nan 8.250 nan 0.000 0.502 47 D N 0.839 121.240 120.400 0.002 0.000 2.881 47 D HA 0.164 4.804 4.640 -0.000 0.000 0.238 47 D C -0.591 175.712 176.300 0.005 0.000 1.368 47 D CA -0.546 53.456 54.000 0.003 0.000 0.871 47 D CB -0.349 40.452 40.800 0.003 0.000 1.516 47 D HN 0.301 nan 8.370 nan 0.000 0.544 48 L N -2.242 118.984 121.223 0.006 0.000 2.424 48 L HA 0.868 5.208 4.340 -0.000 0.000 0.258 48 L C -0.691 176.182 176.870 0.006 0.000 0.995 48 L CA -0.847 53.998 54.840 0.007 0.000 0.821 48 L CB 2.236 44.302 42.059 0.011 0.000 1.383 48 L HN -0.078 nan 8.230 nan 0.000 0.410 49 T N 0.715 115.272 114.554 0.005 0.000 2.932 49 T HA 0.053 4.403 4.350 -0.000 0.000 0.312 49 T C 0.878 175.581 174.700 0.006 0.000 1.071 49 T CA 0.072 62.174 62.100 0.004 0.000 1.128 49 T CB 1.021 69.890 68.868 0.002 0.000 0.984 49 T HN 0.783 nan 8.240 nan 0.000 0.549 50 E N 1.516 121.718 120.200 0.005 0.000 2.204 50 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 50 E C 2.190 178.794 176.600 0.007 0.000 0.990 50 E CA 1.110 57.514 56.400 0.006 0.000 0.821 50 E CB -0.309 29.394 29.700 0.005 0.000 0.750 50 E HN 0.706 nan 8.360 nan 0.000 0.477 51 A N 0.885 123.708 122.820 0.004 0.000 1.898 51 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 51 A C 1.921 179.508 177.584 0.005 0.000 1.183 51 A CA 1.106 53.145 52.037 0.003 0.000 0.622 51 A CB -0.236 18.763 19.000 -0.001 0.000 0.824 51 A HN 0.152 nan 8.150 nan 0.000 0.444 52 E N -0.174 120.029 120.200 0.005 0.000 2.204 52 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 52 E C 1.884 178.495 176.600 0.018 0.000 0.989 52 E CA 0.888 57.292 56.400 0.007 0.000 0.824 52 E CB -0.172 29.531 29.700 0.005 0.000 0.756 52 E HN 0.434 nan 8.360 nan 0.000 0.477 53 V N 0.758 120.683 119.914 0.018 0.000 2.216 53 V HA -0.264 3.856 4.120 -0.000 0.000 0.242 53 V C 2.338 178.451 176.094 0.033 0.000 1.042 53 V CA 1.594 63.909 62.300 0.025 0.000 0.991 53 V CB -0.624 31.210 31.823 0.019 0.000 0.633 53 V HN 0.125 nan 8.190 nan 0.000 0.449 54 V N 0.409 120.339 119.914 0.027 0.000 2.380 54 V HA -0.332 3.788 4.120 -0.000 0.000 0.251 54 V C 2.555 178.673 176.094 0.040 0.000 1.063 54 V CA 2.543 64.862 62.300 0.030 0.000 1.055 54 V CB -0.985 30.851 31.823 0.021 0.000 0.657 54 V HN 0.529 nan 8.190 nan 0.000 0.455 55 R N -0.249 120.269 120.500 0.030 0.000 2.088 55 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 55 R C 2.410 178.747 176.300 0.063 0.000 1.136 55 R CA 2.032 58.148 56.100 0.026 0.000 0.926 55 R CB -0.420 29.879 30.300 -0.002 0.000 0.837 55 R HN 0.430 nan 8.270 nan 0.000 0.429 56 L N 1.098 122.361 121.223 0.067 0.000 2.109 56 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 56 L C 2.519 179.482 176.870 0.155 0.000 1.086 56 L CA 1.524 56.437 54.840 0.122 0.000 0.760 56 L CB -0.838 41.276 42.059 0.091 0.000 0.910 56 L HN 0.350 nan 8.230 nan 0.000 0.437 57 R N -0.159 120.402 120.500 0.101 0.000 2.082 57 R HA -0.212 4.128 4.340 -0.000 0.000 0.228 57 R C 2.168 178.518 176.300 0.083 0.000 1.140 57 R CA 1.639 57.791 56.100 0.085 0.000 0.920 57 R CB -0.294 30.041 30.300 0.059 0.000 0.828 57 R HN 0.250 nan 8.270 nan 0.000 0.430 58 E N 0.079 120.324 120.200 0.075 0.000 2.058 58 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 58 E C 1.739 178.376 176.600 0.060 0.000 0.997 58 E CA 1.420 57.854 56.400 0.058 0.000 0.801 58 E CB -0.599 29.132 29.700 0.052 0.000 0.746 58 E HN 0.374 nan 8.360 nan 0.000 0.450 59 Y N 1.403 121.686 120.300 -0.029 0.000 1.974 59 Y HA -0.317 4.233 4.550 -0.000 0.000 0.255 59 Y C 2.387 178.228 175.900 -0.099 0.000 1.125 59 Y CA 2.346 60.404 58.100 -0.070 0.000 1.085 59 Y CB -0.916 37.502 38.460 -0.069 0.000 0.957 59 Y HN -0.126 nan 8.280 nan 0.000 0.484 60 V N 1.298 121.005 119.914 -0.345 0.000 2.324 60 V HA -0.362 3.758 4.120 -0.000 0.000 0.250 60 V C 2.440 178.444 176.094 -0.151 0.000 1.060 60 V CA 2.323 64.410 62.300 -0.356 0.000 1.042 60 V CB -1.016 30.862 31.823 0.092 0.000 0.650 60 V HN 0.611 nan 8.190 nan 0.000 0.450 61 E N 0.766 120.938 120.200 -0.046 0.000 2.023 61 E HA -0.318 4.032 4.350 -0.000 0.000 0.196 61 E C 2.101 178.685 176.600 -0.027 0.000 1.003 61 E CA 1.920 58.327 56.400 0.010 0.000 0.809 61 E CB -0.231 29.484 29.700 0.025 0.000 0.755 61 E HN 0.593 nan 8.360 nan 0.000 0.449 62 N N -0.442 118.210 118.700 -0.081 0.000 2.409 62 N HA -0.058 4.682 4.740 -0.000 0.000 0.179 62 N C 1.305 176.724 175.510 -0.151 0.000 1.032 62 N CA 1.267 54.270 53.050 -0.080 0.000 0.898 62 N CB -0.127 38.326 38.487 -0.056 0.000 0.971 62 N HN 0.120 nan 8.380 nan 0.000 0.441 63 T N -0.034 114.315 114.554 -0.343 0.000 2.472 63 T HA -0.085 4.265 4.350 -0.000 0.000 0.249 63 T C 0.345 174.873 174.700 -0.286 0.000 1.205 63 T CA 1.769 63.546 62.100 -0.538 0.000 1.268 63 T CB -0.397 67.715 68.868 -1.260 0.000 0.872 63 T HN 0.390 nan 8.240 nan 0.000 0.393 64 W N 2.566 123.784 121.300 -0.137 0.000 2.485 64 W HA 0.622 5.282 4.660 -0.000 0.000 0.364 64 W C -0.192 176.295 176.519 -0.054 0.000 1.171 64 W CA -2.230 55.067 57.345 -0.080 0.000 1.304 64 W CB -0.035 29.379 29.460 -0.077 0.000 1.335 64 W HN 0.175 nan 8.180 nan 0.000 0.643 65 K N 1.664 122.209 120.400 0.241 0.000 2.440 65 K HA 0.445 4.765 4.320 -0.000 0.000 0.270 65 K C -0.107 176.564 176.600 0.117 0.000 0.980 65 K CA -0.101 56.267 56.287 0.134 0.000 0.953 65 K CB 0.289 32.839 32.500 0.083 0.000 0.925 65 K HN 0.849 nan 8.250 nan 0.000 0.497 66 L N -3.522 117.772 121.223 0.118 0.000 3.133 66 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 66 L C -0.545 176.440 176.870 0.190 0.000 1.012 66 L CA -1.330 53.593 54.840 0.139 0.000 1.001 66 L CB 0.706 42.846 42.059 0.135 0.000 1.580 66 L HN 0.836 nan 8.230 nan 0.000 0.373 67 E N -0.063 120.290 120.200 0.255 0.000 3.611 67 E HA -0.199 4.151 4.350 -0.000 0.000 0.238 67 E C 0.874 177.500 176.600 0.044 0.000 1.468 67 E CA 2.344 58.836 56.400 0.153 0.000 2.235 67 E CB -1.481 28.266 29.700 0.078 0.000 2.090 67 E HN 1.156 nan 8.360 nan 0.000 0.483 68 G N -0.042 108.724 108.800 -0.056 0.000 2.402 68 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 68 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 68 G C 1.105 175.985 174.900 -0.034 0.000 1.162 68 G CA 1.368 46.401 45.100 -0.113 0.000 0.777 68 G HN 0.655 nan 8.290 nan 0.000 0.539 69 E N 0.304 120.510 120.200 0.010 0.000 2.171 69 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 69 E C 2.351 178.982 176.600 0.051 0.000 0.997 69 E CA 1.001 57.416 56.400 0.026 0.000 0.810 69 E CB -0.411 29.309 29.700 0.032 0.000 0.738 69 E HN 0.478 nan 8.360 nan 0.000 0.467 70 L N 0.823 122.104 121.223 0.097 0.000 2.005 70 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 70 L C 2.966 179.931 176.870 0.159 0.000 1.072 70 L CA 1.472 56.395 54.840 0.138 0.000 0.744 70 L CB -0.169 42.009 42.059 0.199 0.000 0.895 70 L HN 0.046 nan 8.230 nan 0.000 0.433 71 R N -0.175 120.446 120.500 0.201 0.000 2.200 71 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 71 R C 2.047 178.367 176.300 0.033 0.000 1.127 71 R CA 1.210 57.383 56.100 0.122 0.000 0.989 71 R CB -0.231 29.957 30.300 -0.187 0.000 0.869 71 R HN 0.565 nan 8.270 nan 0.000 0.459 72 A N 0.441 123.269 122.820 0.014 0.000 1.930 72 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 72 A C 1.975 179.566 177.584 0.011 0.000 1.175 72 A CA 1.406 53.444 52.037 0.002 0.000 0.627 72 A CB -0.438 18.560 19.000 -0.002 0.000 0.815 72 A HN 0.543 nan 8.150 nan 0.000 0.443 73 E N -0.032 120.184 120.200 0.026 0.000 2.204 73 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 73 E C 1.802 178.412 176.600 0.016 0.000 0.989 73 E CA 1.111 57.523 56.400 0.021 0.000 0.824 73 E CB -0.091 29.626 29.700 0.028 0.000 0.756 73 E HN 0.357 nan 8.360 nan 0.000 0.477 74 V N 1.335 121.269 119.914 0.032 0.000 2.233 74 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 74 V C 2.492 178.583 176.094 -0.004 0.000 1.050 74 V CA 2.053 64.369 62.300 0.027 0.000 1.010 74 V CB -0.885 30.977 31.823 0.065 0.000 0.637 74 V HN 0.426 nan 8.190 nan 0.000 0.444 75 A N -0.314 122.503 122.820 -0.005 0.000 1.972 75 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 75 A C 2.399 179.961 177.584 -0.036 0.000 1.169 75 A CA 1.970 53.990 52.037 -0.027 0.000 0.635 75 A CB -0.744 18.245 19.000 -0.019 0.000 0.810 75 A HN 0.589 nan 8.150 nan 0.000 0.446 76 A N 0.756 123.563 122.820 -0.022 0.000 1.851 76 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 76 A C 1.898 179.464 177.584 -0.030 0.000 1.195 76 A CA 1.868 53.892 52.037 -0.021 0.000 0.622 76 A CB -0.749 18.246 19.000 -0.009 0.000 0.831 76 A HN 0.529 nan 8.150 nan 0.000 0.444 77 N N 0.040 118.722 118.700 -0.030 0.000 2.348 77 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 77 N C 1.484 176.954 175.510 -0.067 0.000 1.019 77 N CA 1.381 54.409 53.050 -0.037 0.000 0.880 77 N CB -0.414 38.057 38.487 -0.027 0.000 0.965 77 N HN 0.626 nan 8.380 nan 0.000 0.437 78 I N 0.685 121.195 120.570 -0.100 0.000 2.876 78 I HA -0.097 4.073 4.170 -0.000 0.000 0.264 78 I C 1.735 177.783 176.117 -0.115 0.000 1.204 78 I CA 0.494 61.691 61.300 -0.171 0.000 1.485 78 I CB -0.031 37.811 38.000 -0.263 0.000 1.103 78 I HN 0.026 nan 8.210 nan 0.000 0.446 79 K N 0.913 121.270 120.400 -0.071 0.000 2.147 79 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 79 K C 2.225 178.801 176.600 -0.039 0.000 1.049 79 K CA 1.091 57.350 56.287 -0.047 0.000 0.936 79 K CB -0.163 32.318 32.500 -0.032 0.000 0.722 79 K HN 0.245 nan 8.250 nan 0.000 0.446 80 R N 1.299 121.776 120.500 -0.039 0.000 2.093 80 R HA 0.003 4.343 4.340 -0.000 0.000 0.224 80 R C 1.963 178.246 176.300 -0.027 0.000 1.101 80 R CA 0.669 56.753 56.100 -0.026 0.000 0.979 80 R CB -0.057 30.231 30.300 -0.020 0.000 0.877 80 R HN 0.101 nan 8.270 nan 0.000 0.441 81 L N 0.730 121.926 121.223 -0.045 0.000 2.549 81 L HA -0.064 4.276 4.340 -0.000 0.000 0.229 81 L C 2.383 179.234 176.870 -0.032 0.000 1.158 81 L CA 0.649 55.466 54.840 -0.039 0.000 0.842 81 L CB -0.239 41.774 42.059 -0.077 0.000 0.952 81 L HN 0.389 nan 8.230 nan 0.000 0.452 82 M N -0.049 119.529 119.600 -0.038 0.000 2.800 82 M HA -0.051 4.429 4.480 -0.000 0.000 0.257 82 M C 1.878 178.167 176.300 -0.018 0.000 1.309 82 M CA 0.876 56.160 55.300 -0.028 0.000 1.202 82 M CB 0.011 32.590 32.600 -0.034 0.000 1.273 82 M HN 0.218 nan 8.290 nan 0.000 0.528 83 D N 1.063 121.453 120.400 -0.017 0.000 2.190 83 D HA -0.219 4.421 4.640 -0.000 0.000 0.200 83 D C 1.548 177.843 176.300 -0.007 0.000 0.992 83 D CA 1.806 55.799 54.000 -0.011 0.000 0.854 83 D CB -0.348 40.446 40.800 -0.010 0.000 0.936 83 D HN 0.521 nan 8.370 nan 0.000 0.462 84 I N -0.834 119.733 120.570 -0.006 0.000 3.570 84 I HA 0.329 4.499 4.170 -0.000 0.000 0.270 84 I C 0.877 176.992 176.117 -0.003 0.000 1.162 84 I CA 1.484 62.783 61.300 -0.001 0.000 1.413 84 I CB 0.761 38.764 38.000 0.005 0.000 1.437 84 I HN 0.261 nan 8.210 nan 0.000 0.457 85 G N 1.954 110.753 108.800 -0.002 0.000 3.035 85 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.214 85 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.214 85 G C 0.115 175.018 174.900 0.005 0.000 1.063 85 G CA -0.357 44.738 45.100 -0.008 0.000 1.109 85 G HN 0.791 nan 8.290 nan 0.000 0.563 86 C N -0.462 118.857 119.300 0.032 0.000 2.649 86 C HA 0.584 5.044 4.460 -0.000 0.000 0.377 86 C C 1.706 176.753 174.990 0.095 0.000 1.321 86 C CA -0.579 58.488 59.018 0.080 0.000 2.368 86 C CB -0.029 27.760 27.740 0.082 0.000 2.597 86 C HN 0.543 nan 8.230 nan 0.000 0.678 87 Y N 0.737 121.052 120.300 0.024 0.000 2.241 87 Y HA -0.139 4.411 4.550 -0.000 0.000 0.286 87 Y C 2.804 178.729 175.900 0.042 0.000 1.166 87 Y CA 2.328 60.444 58.100 0.026 0.000 1.203 87 Y CB -0.370 38.100 38.460 0.017 0.000 0.977 87 Y HN 0.713 nan 8.280 nan 0.000 0.529 88 R N -1.110 119.504 120.500 0.189 0.000 2.070 88 R HA -0.129 4.211 4.340 -0.000 0.000 0.233 88 R C 2.661 179.089 176.300 0.213 0.000 1.137 88 R CA 1.288 57.489 56.100 0.169 0.000 0.945 88 R CB -1.014 29.370 30.300 0.139 0.000 0.845 88 R HN 0.400 nan 8.270 nan 0.000 0.430 89 G N 1.066 109.952 108.800 0.143 0.000 2.421 89 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 89 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 89 G C 1.438 176.418 174.900 0.134 0.000 1.171 89 G CA 0.420 45.598 45.100 0.129 0.000 0.775 89 G HN 0.123 nan 8.290 nan 0.000 0.543 90 L N 0.270 121.512 121.223 0.033 0.000 2.187 90 L HA -0.103 4.237 4.340 -0.000 0.000 0.213 90 L C 3.111 179.975 176.870 -0.011 0.000 1.100 90 L CA 0.653 55.475 54.840 -0.030 0.000 0.765 90 L CB -0.319 41.648 42.059 -0.152 0.000 0.904 90 L HN 0.113 nan 8.230 nan 0.000 0.437 91 R N -0.358 120.153 120.500 0.019 0.000 2.081 91 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 91 R C 2.072 178.332 176.300 -0.066 0.000 1.131 91 R CA 1.486 57.564 56.100 -0.037 0.000 0.960 91 R CB -1.070 29.191 30.300 -0.066 0.000 0.856 91 R HN 0.464 nan 8.270 nan 0.000 0.436 92 H N 0.148 119.210 119.070 -0.012 0.000 2.423 92 H HA 0.017 4.573 4.556 -0.000 0.000 0.297 92 H C 2.184 177.503 175.328 -0.015 0.000 1.075 92 H CA 1.191 57.234 56.048 -0.009 0.000 1.342 92 H CB 0.011 29.770 29.762 -0.005 0.000 1.395 92 H HN -0.029 nan 8.280 nan 0.000 0.530 93 R N 0.295 120.852 120.500 0.095 0.000 2.094 93 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 93 R C 2.266 178.575 176.300 0.014 0.000 1.137 93 R CA 1.631 57.753 56.100 0.038 0.000 0.943 93 R CB -0.191 30.114 30.300 0.007 0.000 0.850 93 R HN 0.248 nan 8.270 nan 0.000 0.433 94 R N -1.751 118.747 120.500 -0.003 0.000 2.254 94 R HA 0.065 4.405 4.340 -0.000 0.000 0.195 94 R C 0.341 176.631 176.300 -0.016 0.000 0.957 94 R CA 0.903 56.995 56.100 -0.013 0.000 1.024 94 R CB 0.640 30.927 30.300 -0.022 0.000 0.952 94 R HN 0.449 nan 8.270 nan 0.000 0.484 95 G N 0.344 109.129 108.800 -0.025 0.000 2.192 95 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.193 95 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.193 95 G C -0.063 174.797 174.900 -0.067 0.000 0.999 95 G CA -0.229 44.848 45.100 -0.040 0.000 0.659 95 G HN 0.119 nan 8.290 nan 0.000 0.503 96 L N 2.445 123.626 121.223 -0.069 0.000 2.467 96 L HA 0.339 4.679 4.340 -0.000 0.000 0.270 96 L C -0.938 175.863 176.870 -0.115 0.000 1.205 96 L CA -1.712 53.087 54.840 -0.070 0.000 0.828 96 L CB 0.156 42.188 42.059 -0.046 0.000 1.101 96 L HN 0.011 nan 8.230 nan 0.000 0.479 97 P HA -0.024 nan 4.420 nan 0.000 0.271 97 P C 0.082 177.326 177.300 -0.094 0.000 1.244 97 P CA -0.181 62.861 63.100 -0.095 0.000 0.793 97 P CB 0.713 32.383 31.700 -0.049 0.000 0.984 98 V N 0.238 120.103 119.914 -0.082 0.000 3.271 98 V HA 0.218 4.338 4.120 -0.000 0.000 0.327 98 V C 1.169 177.269 176.094 0.010 0.000 1.389 98 V CA 0.547 62.830 62.300 -0.028 0.000 1.156 98 V CB -1.051 30.771 31.823 -0.002 0.000 1.103 98 V HN 0.433 nan 8.190 nan 0.000 0.453 99 R N 0.516 121.016 120.500 0.001 0.000 2.600 99 R HA 0.405 4.745 4.340 -0.000 0.000 0.392 99 R C 1.454 177.760 176.300 0.009 0.000 1.032 99 R CA 0.364 56.468 56.100 0.007 0.000 1.139 99 R CB 0.590 30.889 30.300 -0.001 0.000 1.400 99 R HN 0.361 nan 8.270 nan 0.000 0.566 100 G N 1.690 110.501 108.800 0.018 0.000 2.416 100 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.301 100 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.301 100 G C 0.111 175.017 174.900 0.010 0.000 0.985 100 G CA 0.785 45.899 45.100 0.024 0.000 0.934 100 G HN 0.392 nan 8.290 nan 0.000 0.513 101 Q N -0.983 118.818 119.800 0.002 0.000 2.418 101 Q HA 0.344 4.684 4.340 -0.000 0.000 0.178 101 Q C 0.982 176.981 176.000 -0.002 0.000 1.141 101 Q CA -0.545 55.256 55.803 -0.002 0.000 1.190 101 Q CB 0.298 29.031 28.738 -0.007 0.000 1.658 101 Q HN 0.131 nan 8.270 nan 0.000 0.626 102 R N 2.334 122.832 120.500 -0.004 0.000 2.853 102 R HA -0.014 4.326 4.340 -0.000 0.000 0.238 102 R C 0.930 177.228 176.300 -0.004 0.000 1.538 102 R CA 0.388 56.486 56.100 -0.003 0.000 1.166 102 R CB -0.678 29.620 30.300 -0.004 0.000 1.201 102 R HN 0.798 nan 8.270 nan 0.000 0.606 103 T N -1.666 112.886 114.554 -0.002 0.000 2.978 103 T HA -0.079 4.271 4.350 -0.000 0.000 0.262 103 T C 1.760 176.458 174.700 -0.002 0.000 1.063 103 T CA 0.246 62.344 62.100 -0.003 0.000 1.140 103 T CB 0.061 68.929 68.868 -0.001 0.000 0.886 103 T HN 0.417 nan 8.240 nan 0.000 0.470 104 R N 1.900 122.400 120.500 -0.001 0.000 2.249 104 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 104 R C 1.525 177.824 176.300 -0.002 0.000 1.121 104 R CA 1.694 57.794 56.100 -0.000 0.000 0.997 104 R CB -0.320 29.980 30.300 0.001 0.000 0.867 104 R HN 0.744 nan 8.270 nan 0.000 0.465 105 T N -2.299 112.254 114.554 -0.003 0.000 1.594 105 T HA 0.154 4.504 4.350 -0.000 0.000 0.179 105 T C 0.893 175.590 174.700 -0.005 0.000 0.686 105 T CA -0.292 61.806 62.100 -0.004 0.000 1.183 105 T CB -0.477 68.389 68.868 -0.003 0.000 3.378 105 T HN 0.149 nan 8.240 nan 0.000 0.412 106 N N 2.368 121.065 118.700 -0.005 0.000 2.125 106 N HA 0.234 4.974 4.740 -0.000 0.000 0.241 106 N C 1.174 176.679 175.510 -0.009 0.000 1.273 106 N CA 0.666 53.712 53.050 -0.007 0.000 0.947 106 N CB -1.181 37.302 38.487 -0.007 0.000 1.036 106 N HN 1.565 nan 8.380 nan 0.000 0.409 107 A N -1.703 121.111 122.820 -0.010 0.000 3.009 107 A HA -0.165 4.155 4.320 -0.000 0.000 0.264 107 A C 1.076 178.651 177.584 -0.015 0.000 1.408 107 A CA 0.874 52.903 52.037 -0.013 0.000 0.789 107 A CB -2.008 16.983 19.000 -0.015 0.000 1.040 107 A HN 0.492 nan 8.150 nan 0.000 0.576 108 R N -0.328 120.165 120.500 -0.012 0.000 2.236 108 R HA 0.061 4.401 4.340 -0.000 0.000 0.208 108 R C 2.102 178.395 176.300 -0.012 0.000 1.036 108 R CA 1.638 57.731 56.100 -0.011 0.000 1.001 108 R CB -0.814 29.481 30.300 -0.008 0.000 0.896 108 R HN 0.690 nan 8.270 nan 0.000 0.464 109 T N 0.154 114.700 114.554 -0.013 0.000 2.760 109 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 109 T C 1.467 176.158 174.700 -0.015 0.000 1.047 109 T CA 1.553 63.645 62.100 -0.013 0.000 1.139 109 T CB -0.073 68.786 68.868 -0.014 0.000 0.855 109 T HN 0.311 nan 8.240 nan 0.000 0.471 110 R N -0.176 120.312 120.500 -0.021 0.000 2.316 110 R HA 0.223 4.563 4.340 -0.000 0.000 0.201 110 R C 1.763 178.050 176.300 -0.021 0.000 0.888 110 R CA 0.084 56.169 56.100 -0.026 0.000 1.041 110 R CB 0.330 30.603 30.300 -0.045 0.000 1.115 110 R HN 0.236 nan 8.270 nan 0.000 0.559 111 K N 1.136 121.525 120.400 -0.019 0.000 2.505 111 K HA 0.128 4.448 4.320 -0.000 0.000 0.192 111 K C 0.660 177.253 176.600 -0.010 0.000 1.025 111 K CA 0.381 56.659 56.287 -0.015 0.000 1.086 111 K CB 0.521 33.012 32.500 -0.014 0.000 0.840 111 K HN 0.261 nan 8.250 nan 0.000 0.514 112 G N 2.832 111.627 108.800 -0.009 0.000 2.692 112 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 112 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 112 G C -2.347 172.550 174.900 -0.006 0.000 1.340 112 G CA -0.827 44.269 45.100 -0.006 0.000 0.896 112 G HN 0.086 nan 8.290 nan 0.000 0.570 113 P HA 0.161 nan 4.420 nan 0.000 0.272 113 P C -0.141 177.156 177.300 -0.004 0.000 1.243 113 P CA 0.105 63.203 63.100 -0.004 0.000 0.803 113 P CB 0.284 31.983 31.700 -0.003 0.000 0.974 114 R N 0.760 121.258 120.500 -0.004 0.000 2.210 114 R HA 0.206 4.546 4.340 -0.000 0.000 0.338 114 R C 0.017 176.315 176.300 -0.003 0.000 1.062 114 R CA -0.422 55.675 56.100 -0.004 0.000 0.902 114 R CB 0.117 30.415 30.300 -0.003 0.000 1.050 114 R HN 0.250 nan 8.270 nan 0.000 0.461 115 K N 2.372 122.770 120.400 -0.003 0.000 2.222 115 K HA 0.079 4.399 4.320 -0.000 0.000 0.243 115 K C 0.751 177.349 176.600 -0.003 0.000 1.160 115 K CA -0.022 56.264 56.287 -0.003 0.000 1.090 115 K CB 0.388 32.886 32.500 -0.003 0.000 1.694 115 K HN 0.486 nan 8.250 nan 0.000 0.361 116 T N 0.010 114.562 114.554 -0.002 0.000 2.364 116 T HA -0.244 4.106 4.350 -0.000 0.000 0.234 116 T C 0.292 174.991 174.700 -0.002 0.000 1.421 116 T CA 1.510 63.609 62.100 -0.002 0.000 1.176 116 T CB -0.462 68.404 68.868 -0.002 0.000 0.859 116 T HN 0.356 nan 8.240 nan 0.000 0.407 117 V N 1.475 121.388 119.914 -0.002 0.000 4.760 117 V HA 0.084 4.204 4.120 -0.000 0.000 0.419 117 V C -0.005 176.088 176.094 -0.002 0.000 0.686 117 V CA 0.300 62.599 62.300 -0.002 0.000 1.642 117 V CB -2.325 29.497 31.823 -0.002 0.000 1.965 117 V HN 1.092 nan 8.190 nan 0.000 0.481 118 A N 0.000 122.819 122.820 -0.002 0.000 2.254 118 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 118 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 118 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486